1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol

C9H14N4O4 — CID 113492280

IUPAC1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
SMILESCCC(O)CNc1ncnc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O4/c1-3-6(14)4-10-8-7(13(15)16)9(17-2)12-5-11-8/h5-6,14H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyCWCHUWNRKDUBSM-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.58
Rot. Bonds6

About 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol

1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol (PubChem CID 113492280) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol.

Molecular Properties

Compound Name1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
PubChem CID113492280
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
SMILESCCC(O)CNc1ncnc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O4/c1-3-6(14)4-10-8-7(13(15)16)9(17-2)12-5-11-8/h5-6,14H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyCWCHUWNRKDUBSM-UHFFFAOYSA-N
XLogP0.58
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107153150
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102914130
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307924
[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea
CID 4254994
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106185337
2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol
CID 107866016
N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106048476
3-ethyl-1-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]pentan-2-ol
CID 106288935
tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate
CID 104933036
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine
CID 106303488
6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 82008983
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107154935

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol?
The IUPAC name of 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol (CID 113492280) is 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol.
What is the SMILES notation for 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol?
The canonical SMILES for 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol is CCC(O)CNc1ncnc(OC)c1[N+](=O)[O-].
What is the InChIKey of 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol?
The InChIKey is CWCHUWNRKDUBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-3-6(14)4-10-8-7(13(15)16)9(17-2)12-5-11-8/h5-6,14H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol?
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol has a molecular weight of 242.23 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol is sourced from PubChem (CID 113492280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).